metsulfuron-methyl_CONF9_gas

Title:	metsulfuron-methyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426225
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF9_gas
S	1.582899	0.405818	1.565676
O	1.470369	-0.995567	1.910228
O	2.056817	1.373402	2.521204
O	2.299293	-2.744405	-1.075927
O	0.475789	-1.477826	-0.827313
O	0.502755	2.943952	0.373580
O	-3.366647	-2.027255	0.806385
N	0.044841	0.820139	1.063155
N	-1.553166	2.110063	-0.031891
N	-3.636086	1.585742	-0.785239
N	-2.404722	-0.001430	0.437603
N	-4.546368	-0.545239	-0.365214
C	2.583528	0.557751	0.099086
C	2.624674	-0.448862	-0.866537
C	3.410163	1.665445	0.010182
C	3.530780	-0.327652	-1.912061
C	4.285322	1.785152	-1.057926
C	4.349708	0.786666	-2.013231
C	1.668671	-1.596211	-0.891065
C	-0.258297	2.017596	0.477566
C	-2.559607	1.190552	-0.124583
C	-4.599982	0.673643	-0.877134
C	-3.427245	-0.827974	0.283450
C	1.489496	-3.911735	-1.166685
C	-5.824410	1.052872	-1.638872
C	-2.197410	-2.401604	1.527329
H	3.371902	2.428778	0.773017
H	-0.641375	0.063061	0.994124
H	3.588612	-1.103455	-2.663227
H	4.921300	2.656353	-1.132761
H	5.040328	0.868960	-2.841464
H	-6.125732	2.071325	-1.401887
H	-6.637616	0.363142	-1.432419
H	-5.611213	1.022747	-2.709053
H	0.794084	-3.854893	-2.003962
H	2.176311	-4.739240	-1.317711
H	-1.311232	-2.386920	0.893080
H	-2.030797	-1.754554	2.389122
H	-2.381849	-3.414771	1.873224
H	0.924757	-4.071186	-0.248403
H	-1.751889	2.994499	-0.476586

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.781917
S1	N8	1.670273
S1	O2	1.447501
S1	O3	1.440087
O4	C24	1.423611
O4	C19	1.322954
O5	C19	1.200436
O6	C20	1.203390
O7	C26	1.423732
O7	C23	1.309736
N8	C20	1.367008
N8	H28	1.024121
N9	C20	1.394555
N9	C21	1.366388
N9	H41	1.009689
N10	C22	1.330212
N10	C21	1.323423
N11	C21	1.326975
N11	C23	1.323817
N12	C23	1.324062
N12	C22	1.323106
C13	C14	1.395489
C13	C15	1.384997
C14	C19	1.493638
C14	C16	1.388827
C15	C17	1.386033
C15	H27	1.079842
C16	C18	1.386572
C16	H29	1.081418
C17	C18	1.383375
C17	H30	1.081231
C18	H31	1.081526
C22	C25	1.491068
C24	H35	1.089891
C24	H40	1.089769
C24	H36	1.085950
C25	H34	1.091626
C25	H32	1.088211
C25	H33	1.086119
C26	H38	1.090468
C26	H37	1.089862
C26	H39	1.086356

Total SCF energy

	Value	Units
Total Energy	-1666.00840863	Eh
Nuclear Repulsion	2692.99990563	Eh
Electronic Energy	-4359.00831426	Eh
One Electron Energy	-7636.19779660	Eh
Two Electron Energy	3277.18948234	Eh
Potential Energy	-3326.17037125	Eh
Kinetic Energy	1660.16196262	Eh
Virial Ratio	2.00352161
Dispersion correction	-0.022479086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07244	5.23183	0.15939
y	-8.91477	8.06476	-0.85001
z	-8.96743	7.20867	-1.75875
μ [Debye]			4.98162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00840863	Eh
Final Single Point Energy	-1666.03088772
Nuclear Repulsion	2692.99990563	Eh
Dispersion correction	-0.022479086	Eh

Report data

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